(2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid

C23H28BrN3O5 — CID 157333777

About (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid

(2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid (PubChem CID 157333777) has the molecular formula C23H28BrN3O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
• PubChem CID: 157333777
• Molecular Formula: C23H28BrN3O5
• Molecular Weight: 506.40 g/mol
• Exact Mass: 505.12
• IUPAC Name: (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
• SMILES: O=C(N[C@@H](CCOCCCCc1ccc2c(n1)CCCC2)C(=O)O)c1cc(=O)[nH]cc1Br
• InChI: InChI=1S/C23H28BrN3O5/c24-18-14-25-21(28)13-17(18)22(29)27-20(23(30)31)10-12-32-11-4-3-6-16-9-8-15-5-1-2-7-19(15)26-16/h8-9,13-14,20H,1-7,10-12H2,(H,25,28)(H,27,29)(H,30,31)/t20-/m0/s1
• InChIKey: BFPCPRRJJXUKKT-FQEVSTJZSA-N
• XLogP: 3.02
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?

The IUPAC name of (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid (CID 157333777) is (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid.

What is the SMILES notation for (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?

The canonical SMILES for (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid is O=C(N[C@@H](CCOCCCCc1ccc2c(n1)CCCC2)C(=O)O)c1cc(=O)[nH]cc1Br.

What is the InChIKey of (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?

The InChIKey is BFPCPRRJJXUKKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28BrN3O5/c24-18-14-25-21(28)13-17(18)22(29)27-20(23(30)31)10-12-32-11-4-3-6-16-9-8-15-5-1-2-7-19(15)26-16/h8-9,13-14,20H,1-7,10-12H2,(H,25,28)(H,27,29)(H,30,31)/t20-/m0/s1.

What are the key properties of (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?

(2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid has a molecular weight of 506.40 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 157333777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).